smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1cccc(C#N)c1 ZINC000246972056 1016251159 /nfs/dbraw/zinc/25/11/59/1016251159.db2.gz IMFXWVGWJBVBRA-XGHQBKJUSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1cccc(C#N)c1 ZINC000246972056 1016251165 /nfs/dbraw/zinc/25/11/65/1016251165.db2.gz IMFXWVGWJBVBRA-XGHQBKJUSA-N 2 2 334.467 3.514 10 30 EHEELP CN(c1ccc([NH2+][C@@H]2CCC[C@@H](C#N)C2)cc1)C1CC[NH+](C)CC1 ZINC000248841262 1028954883 /nfs/dbraw/zinc/95/48/83/1028954883.db2.gz NSKFTESFPYKJCU-SJLPKXTDSA-N 2 2 326.488 3.711 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1cccc(C#N)c1 ZINC000153737399 1028675367 /nfs/dbraw/zinc/67/53/67/1028675367.db2.gz IMFXWVGWJBVBRA-WWMYMODYSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1cccc(C#N)c1 ZINC000153737399 1028675374 /nfs/dbraw/zinc/67/53/74/1028675374.db2.gz IMFXWVGWJBVBRA-WWMYMODYSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1cccc(C#N)c1 ZINC000153737488 1028674827 /nfs/dbraw/zinc/67/48/27/1028674827.db2.gz IMFXWVGWJBVBRA-FIKGOQFSSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1cccc(C#N)c1 ZINC000153737488 1028674838 /nfs/dbraw/zinc/67/48/38/1028674838.db2.gz IMFXWVGWJBVBRA-FIKGOQFSSA-N 2 2 334.467 3.514 10 30 EHEELP CC(=[NH+]Nc1ccc(F)cc1)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000004183772 518452563 /nfs/dbraw/zinc/45/25/63/518452563.db2.gz BNLRYOUTRWMRFQ-HMAPJEAMSA-N 2 2 344.409 3.553 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@@H]1CCCC[C@@H]1[NH3+] ZINC000095077400 218273811 /nfs/dbraw/zinc/27/38/11/218273811.db2.gz MNXHPNUARNMQHE-ZWKOTPCHSA-N 2 2 345.450 3.638 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1NC1CCC([NH3+])CC1 ZINC000095077200 218273980 /nfs/dbraw/zinc/27/39/80/218273980.db2.gz WRWBCVLMHSKTQU-UHFFFAOYSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)cc1 ZINC000247252688 1019067431 /nfs/dbraw/zinc/06/74/31/1019067431.db2.gz ZTLMUJVCGJMGMM-LLGFUMIMSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)cc1 ZINC000247252688 1019067447 /nfs/dbraw/zinc/06/74/47/1019067447.db2.gz ZTLMUJVCGJMGMM-LLGFUMIMSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccc(C#N)cc1 ZINC000247252712 1019057525 /nfs/dbraw/zinc/05/75/25/1019057525.db2.gz ZTLMUJVCGJMGMM-XGHQBKJUSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccc(C#N)cc1 ZINC000247252712 1019057541 /nfs/dbraw/zinc/05/75/41/1019057541.db2.gz ZTLMUJVCGJMGMM-XGHQBKJUSA-N 2 2 334.467 3.514 10 30 EHEELP N#Cc1ccc(Cn2c3ccccc3[nH+]c2N[C@H]2CCCC[C@@H]2[NH3+])cc1 ZINC000095077385 218274104 /nfs/dbraw/zinc/27/41/04/218274104.db2.gz RLOQUZRGQGNDJX-ROUUACIJSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(C#N)s1 ZINC000134813815 1015822649 /nfs/dbraw/zinc/82/26/49/1015822649.db2.gz ZHKFARRRUJGULT-GFCCVEGCSA-N 2 2 326.400 3.795 10 30 EHEELP N#Cc1ccc(Cn2c3ccccc3[nH+]c2N[C@@H]2CCCC[C@H]2[NH3+])cc1 ZINC000095077386 218274151 /nfs/dbraw/zinc/27/41/51/218274151.db2.gz RLOQUZRGQGNDJX-QZTJIDSGSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)s1 ZINC000134966171 1017889086 /nfs/dbraw/zinc/88/90/86/1017889086.db2.gz BCYYUWMTNKHGPP-VKJFTORMSA-N 2 2 340.496 3.576 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)s1 ZINC000134966171 1017889100 /nfs/dbraw/zinc/88/91/00/1017889100.db2.gz BCYYUWMTNKHGPP-VKJFTORMSA-N 2 2 340.496 3.576 10 30 EHEELP Cc1cccc(NC(=[NH2+])NC[C@H](c2ccco2)[NH+]2CCCCC2)c1 ZINC000104154275 1139196153 /nfs/dbraw/zinc/19/61/53/1139196153.db2.gz OMXXCPUZYUYTHP-QGZVFWFLSA-N 2 2 326.444 3.542 10 30 EHEELP N#Cc1ccc(Cn2c3ccccc3[nH+]c2N[C@H]2CCCC[C@H]2[NH3+])cc1 ZINC000095077387 218273518 /nfs/dbraw/zinc/27/35/18/218273518.db2.gz RLOQUZRGQGNDJX-MSOLQXFVSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1cccc(C#N)c1 ZINC000246972021 1016250814 /nfs/dbraw/zinc/25/08/14/1016250814.db2.gz IMFXWVGWJBVBRA-LLGFUMIMSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1cccc(C#N)c1 ZINC000246972021 1016250823 /nfs/dbraw/zinc/25/08/23/1016250823.db2.gz IMFXWVGWJBVBRA-LLGFUMIMSA-N 2 2 334.467 3.514 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@H]1CCCC[C@H]1[NH3+] ZINC000095077403 218273432 /nfs/dbraw/zinc/27/34/32/218273432.db2.gz MNXHPNUARNMQHE-MSOLQXFVSA-N 2 2 345.450 3.638 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@H]1CC[C@H]([NH3+])CC1 ZINC000100278642 219096072 /nfs/dbraw/zinc/09/60/72/219096072.db2.gz WRWBCVLMHSKTQU-HDICACEKSA-N 2 2 345.450 3.638 10 30 EHEELP CN(c1ccc([NH2+][C@H]2CCC[C@@H](C#N)C2)cc1)C1CC[NH+](C)CC1 ZINC000248841260 1028956844 /nfs/dbraw/zinc/95/68/44/1028956844.db2.gz NSKFTESFPYKJCU-AEFFLSMTSA-N 2 2 326.488 3.711 10 30 EHEELP N#Cc1ccc(Cn2c3ccccc3[nH+]c2N[C@@H]2CCCC[C@@H]2[NH3+])cc1 ZINC000095077384 218273447 /nfs/dbraw/zinc/27/34/47/218273447.db2.gz RLOQUZRGQGNDJX-ZWKOTPCHSA-N 2 2 345.450 3.638 10 30 EHEELP N#Cc1ccc(Cn2c3ccccc3[nH+]c2NC2CCC([NH3+])CC2)cc1 ZINC000095077196 218274044 /nfs/dbraw/zinc/27/40/44/218274044.db2.gz XCUKNAXIBSHDSP-UHFFFAOYSA-N 2 2 345.450 3.638 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@@H]1CCCC[C@H]1[NH3+] ZINC000095077402 218273296 /nfs/dbraw/zinc/27/32/96/218273296.db2.gz MNXHPNUARNMQHE-QZTJIDSGSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)cc1 ZINC000154346085 1029112741 /nfs/dbraw/zinc/11/27/41/1029112741.db2.gz ZTLMUJVCGJMGMM-WWMYMODYSA-N 2 2 334.467 3.514 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccc(C#N)cc1 ZINC000154346085 1029112755 /nfs/dbraw/zinc/11/27/55/1029112755.db2.gz ZTLMUJVCGJMGMM-WWMYMODYSA-N 2 2 334.467 3.514 10 30 EHEELP N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@H]1CCCC[C@@H]1[NH3+] ZINC000095077401 218273904 /nfs/dbraw/zinc/27/39/04/218273904.db2.gz MNXHPNUARNMQHE-ROUUACIJSA-N 2 2 345.450 3.638 10 30 EHEELP C[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(C#N)s1 ZINC000134813796 1015822526 /nfs/dbraw/zinc/82/25/26/1015822526.db2.gz ZHKFARRRUJGULT-LBPRGKRZSA-N 2 2 326.400 3.795 10 30 EHEELP Cc1cccc(NC(=[NH2+])NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1 ZINC000104154270 1139196314 /nfs/dbraw/zinc/19/63/14/1139196314.db2.gz OMXXCPUZYUYTHP-KRWDZBQOSA-N 2 2 326.444 3.542 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccc(C#N)s1 ZINC000134966195 1017884433 /nfs/dbraw/zinc/88/44/33/1017884433.db2.gz BCYYUWMTNKHGPP-MPGHIAIKSA-N 2 2 340.496 3.576 10 30 EHEELP C[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccc(C#N)s1 ZINC000134966195 1017884451 /nfs/dbraw/zinc/88/44/51/1017884451.db2.gz BCYYUWMTNKHGPP-MPGHIAIKSA-N 2 2 340.496 3.576 10 30 EHEELP